(3S)-3-methyl-2,2-bis(trifluoromethyl)oxirane

C5H4F6O — CID 89018943

IUPAC(3S)-3-methyl-2,2-bis(trifluoromethyl)oxirane
SMILESC[C@@H]1OC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H4F6O/c1-2-3(12-2,4(6,7)8)5(9,10)11/h2H,1H3/t2-/m0/s1
InChIKeyCZQOAOIFTGBABW-REOHCLBHSA-N
MW194.07 g/mol
LogP2.27
Rot. Bonds

About (3S)-3-methyl-2,2-bis(trifluoromethyl)oxirane

(3S)-3-methyl-2,2-bis(trifluoromethyl)oxirane (PubChem CID 89018943) has the molecular formula C5H4F6O and a molecular weight of 194.07 g/mol. Its IUPAC name is (3S)-3-methyl-2,2-bis(trifluoromethyl)oxirane.

Molecular Properties

Compound Name(3S)-3-methyl-2,2-bis(trifluoromethyl)oxirane
PubChem CID89018943
Molecular FormulaC5H4F6O
Molecular Weight194.07 g/mol
Exact Mass194.02
IUPAC Name(3S)-3-methyl-2,2-bis(trifluoromethyl)oxirane
SMILESC[C@@H]1OC1(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C5H4F6O/c1-2-3(12-2,4(6,7)8)5(9,10)11/h2H,1H3/t2-/m0/s1
InChIKeyCZQOAOIFTGBABW-REOHCLBHSA-N
XLogP2.27
TPSA12.53 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.07
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Related Compounds

2-Methyl-2-(trifluoromethyl)oxirane
CID 13620760
2-Methyl-2-(pentafluoroethyl)oxirane
CID 88673440
2-(Difluoromethyl)-2-methyloxirane
CID 137838565
2-Ethyl-2-(trifluoromethyl)oxirane
CID 23233498
(2S)-2-methyl-2-(trifluoromethyl)oxirane
CID 11815866
2-Methyl-2-(1,1,2,2-tetrafluoroethyl)oxirane
CID 12561589
1,1,1,2,4,4,4-Heptafluoro-3-methoxy-2-(trifluoromethyl)butane
CID 21732773
3-(Difluoromethyl)-2,2-dimethyloxirane
CID 162535829
1,1,1-Trifluoro-2,3-epoxybutane
CID 2777109
2-Ethoxy-2-(trifluoromethyl)-1,1,1,3,3,3-hexafluoropropane
CID 11065298
2-Methyl-2-(2,2,2-trifluoroethyl)oxirane
CID 14985017
2-(Difluoromethyl)-3-methyloxirane
CID 15507744

Frequently Asked Questions

What is the IUPAC name of (3S)-3-methyl-2,2-bis(trifluoromethyl)oxirane?
The IUPAC name of (3S)-3-methyl-2,2-bis(trifluoromethyl)oxirane (CID 89018943) is (3S)-3-methyl-2,2-bis(trifluoromethyl)oxirane.
What is the SMILES notation for (3S)-3-methyl-2,2-bis(trifluoromethyl)oxirane?
The canonical SMILES for (3S)-3-methyl-2,2-bis(trifluoromethyl)oxirane is C[C@@H]1OC1(C(F)(F)F)C(F)(F)F.
What is the InChIKey of (3S)-3-methyl-2,2-bis(trifluoromethyl)oxirane?
The InChIKey is CZQOAOIFTGBABW-REOHCLBHSA-N. The full InChI is InChI=1S/C5H4F6O/c1-2-3(12-2,4(6,7)8)5(9,10)11/h2H,1H3/t2-/m0/s1.
What are the key properties of (3S)-3-methyl-2,2-bis(trifluoromethyl)oxirane?
(3S)-3-methyl-2,2-bis(trifluoromethyl)oxirane has a molecular weight of 194.07 g/mol, XLogP of 2.27, 0 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-methyl-2,2-bis(trifluoromethyl)oxirane is sourced from PubChem (CID 89018943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).